#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:20:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059523
loop_
_publ_author_name
'Kumar, Manish'
'Kumar, Gyanendra'
'Masram, Dhanraj T.'
_publ_section_title
;
 Copper(ii) complexes containing enoxacin and heterocyclic ligands:
 synthesis, crystal structures and their biological perspectives
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8595
_journal_page_last               8613
_journal_paper_doi               10.1039/D0NJ01192D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '0.73(C24 H16 Cl Cu N4), 4(O)'
_chemical_formula_sum            'C17.45 H11.64 Cl0.73 Cu0.73 N2.91 O4'
_chemical_formula_weight         398.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.851(4)
_cell_angle_gamma                90
_cell_formula_units_Z            11
_cell_length_a                   23.3802(10)
_cell_length_b                   30.3333(12)
_cell_length_c                   7.5123(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5277.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.544
_diffrn_reflns_theta_min         3.328
_exptl_absorpt_coefficient_mu    0.970
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             2224
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1660P)²+8.1508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             6754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01192d2.cif
_cod_data_source_block           8hydcuphen
_cod_depositor_comments
;Adding full bibliography for 7059522--7059523.cif.

 Adding full bibliography for 7059522--7059523.cif.
;
_cod_database_code               7059523
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C6(H6), C20(H20), C8(H8), C10(H10), C18(H18), C21(H21),
 C1(H1), C17(H17), C3(H3), C15(H15), C14(H14), C9(H9), C2(H2), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27500(2) 0.61981(2) 0.33948(8) 0.0492(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29176(6) 0.64787(4) 0.06130(17) 0.0625(4) Uani 1 1 d . . . . .
N3 N 0.22638(15) 0.65485(11) 0.5084(5) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.30915(17) 0.55654(12) 0.4031(5) 0.0476(8) Uani 1 1 d . . . . .
N1 N 0.20926(17) 0.58385(13) 0.2237(5) 0.0520(9) Uani 1 1 d . . . . .
N4 N 0.33748(17) 0.65615(13) 0.4700(5) 0.0510(9) Uani 1 1 d . . . . .
C12 C 0.2172(2) 0.53946(15) 0.2412(6) 0.0479(10) Uani 1 1 d . . . . .
C23 C 0.2595(2) 0.68693(13) 0.5973(6) 0.0443(9) Uani 1 1 d . . . . .
C11 C 0.27031(19) 0.52499(15) 0.3355(5) 0.0456(10) Uani 1 1 d . . . . .
C24 C 0.3187(2) 0.68764(14) 0.5763(6) 0.0463(10) Uani 1 1 d . . . . .
C7 C 0.2813(2) 0.47950(16) 0.3558(6) 0.0555(12) Uani 1 1 d . . . . .
C19 C 0.2372(2) 0.71919(16) 0.7049(6) 0.0542(12) Uani 1 1 d . . . . .
C4 C 0.1751(2) 0.50904(17) 0.1680(6) 0.0572(12) Uani 1 1 d . . . . .
C22 C 0.1705(2) 0.65318(17) 0.5283(8) 0.0581(12) Uani 1 1 d . . . . .
H22 H 0.147555 0.631148 0.469623 0.070 Uiso 1 1 calc R . . . .
C16 C 0.3560(2) 0.72039(16) 0.6614(7) 0.0579(12) Uani 1 1 d . . . . .
C13 C 0.3937(2) 0.6558(2) 0.4481(8) 0.0652(13) Uani 1 1 d . . . . .
H13 H 0.407163 0.634154 0.376556 0.078 Uiso 1 1 calc R . . . .
C6 C 0.2386(3) 0.44934(17) 0.2792(8) 0.0680(16) Uani 1 1 d . . . . .
H6 H 0.245747 0.419257 0.291018 0.082 Uiso 1 1 calc R . . . .
C20 C 0.1774(3) 0.7158(2) 0.7196(7) 0.0661(15) Uani 1 1 d . . . . .
H20 H 0.160366 0.736190 0.788498 0.079 Uiso 1 1 calc R . . . .
C8 C 0.3352(3) 0.46684(18) 0.4480(8) 0.0681(15) Uani 1 1 d . . . . .
H8 H 0.344531 0.437121 0.462397 0.082 Uiso 1 1 calc R . . . .
C10 C 0.3593(2) 0.54348(18) 0.4929(7) 0.0579(12) Uani 1 1 d . . . . .
H10 H 0.385636 0.564623 0.542100 0.070 Uiso 1 1 calc R . . . .
C18 C 0.2740(3) 0.75229(17) 0.7867(7) 0.0641(14) Uani 1 1 d . . . . .
H18 H 0.259018 0.774024 0.854428 0.077 Uiso 1 1 calc R . . . .
C21 C 0.1455(3) 0.6836(2) 0.6347(8) 0.0674(14) Uani 1 1 d . . . . .
H21 H 0.106556 0.681340 0.646572 0.081 Uiso 1 1 calc R . . . .
C1 C 0.1609(2) 0.59818(19) 0.1317(8) 0.0642(13) Uani 1 1 d . . . . .
H1 H 0.155419 0.628414 0.117615 0.077 Uiso 1 1 calc R . . . .
C17 C 0.3311(3) 0.75304(17) 0.7683(7) 0.0683(15) Uani 1 1 d . . . . .
H17 H 0.354570 0.774969 0.825616 0.082 Uiso 1 1 calc R . . . .
C3 C 0.1243(2) 0.5263(2) 0.0730(8) 0.0688(15) Uani 1 1 d . . . . .
H3 H 0.095339 0.507284 0.023016 0.083 Uiso 1 1 calc R . . . .
C15 C 0.4135(3) 0.7189(2) 0.6334(9) 0.0721(15) Uani 1 1 d . . . . .
H15 H 0.439434 0.739925 0.686087 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4318(2) 0.6869(2) 0.5298(9) 0.0749(16) Uani 1 1 d . . . . .
H14 H 0.470502 0.685754 0.513136 0.090 Uiso 1 1 calc R . . . .
C9 C 0.3737(3) 0.4981(2) 0.5159(8) 0.0700(15) Uani 1 1 d . . . . .
H9 H 0.409409 0.489929 0.577226 0.084 Uiso 1 1 calc R . . . .
C2 C 0.1170(3) 0.5694(2) 0.0534(8) 0.0752(16) Uani 1 1 d . . . . .
H2 H 0.083412 0.580605 -0.011140 0.090 Uiso 1 1 calc R . . . .
C5 C 0.1879(3) 0.46307(18) 0.1899(8) 0.0675(15) Uani 1 1 d . . . . .
H5 H 0.160763 0.442374 0.141763 0.081 Uiso 1 1 calc R . . . .
O1W O 0.0466(3) 0.5774(3) 0.4625(12) 0.146(3) Uani 1 1 d . . . . .
O2W O 0.4233(3) 0.6685(3) 0.0302(10) 0.167(3) Uani 1 1 d . . . . .
O3W O 0.000000 0.6249(4) -0.250000 0.171(5) Uani 1 2 d S T P . .
O4W O 0.4558(3) 0.7664(6) 1.0882(14) 0.288(9) Uani 1 1 d . . . . .
O5W O 0.000000 0.4924(9) 0.250000 0.286(12) Uani 1 2 d S T P . .
O6W O 0.4585(6) 0.8274(3) 0.878(2) 0.370(14) Uani 1 1 d . . . . .
O7W O 0.500000 0.5654(8) 0.250000 0.250(9) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl1 121.70(10) . . ?
N3 Cu1 N2 122.84(14) . . ?
N2 Cu1 Cl1 115.42(11) . . ?
N1 Cu1 Cl1 91.30(12) . . ?
N1 Cu1 N3 95.27(15) . . ?
N1 Cu1 N2 81.12(16) . . ?
N4 Cu1 Cl1 92.16(12) . . ?
N4 Cu1 N3 80.96(15) . . ?
N4 Cu1 N2 99.42(16) . . ?
N4 Cu1 N1 175.85(16) . . ?
C23 N3 Cu1 109.8(3) . . ?
C22 N3 Cu1 131.7(3) . . ?
C22 N3 C23 118.1(4) . . ?
C11 N2 Cu1 110.0(3) . . ?
C10 N2 Cu1 131.8(3) . . ?
C10 N2 C11 118.3(4) . . ?
C12 N1 Cu1 114.4(3) . . ?
C1 N1 Cu1 127.4(4) . . ?
C1 N1 C12 118.2(4) . . ?
C24 N4 Cu1 114.1(3) . . ?
C13 N4 Cu1 127.0(4) . . ?
C13 N4 C24 118.5(4) . . ?
N1 C12 C11 117.0(4) . . ?
N1 C12 C4 122.1(5) . . ?
C4 C12 C11 120.9(4) . . ?
N3 C23 C24 117.1(4) . . ?
N3 C23 C19 123.1(4) . . ?
C19 C23 C24 119.7(4) . . ?
N2 C11 C12 117.5(4) . . ?
N2 C11 C7 122.9(4) . . ?
C7 C11 C12 119.6(4) . . ?
N4 C24 C23 117.1(4) . . ?
N4 C24 C16 122.1(4) . . ?
C23 C24 C16 120.8(4) . . ?
C11 C7 C6 118.7(5) . . ?
C8 C7 C11 117.3(5) . . ?
C8 C7 C6 124.0(5) . . ?
C23 C19 C20 116.0(5) . . ?
C18 C19 C23 119.5(5) . . ?
C18 C19 C20 124.5(5) . . ?
C12 C4 C5 118.1(5) . . ?
C3 C4 C12 116.9(5) . . ?
C3 C4 C5 125.0(5) . . ?
N3 C22 H22 119.0 . . ?
N3 C22 C21 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C24 C16 C17 117.5(5) . . ?
C15 C16 C24 117.2(5) . . ?
C15 C16 C17 125.2(5) . . ?
N4 C13 H13 119.3 . . ?
N4 C13 C14 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C9 121.9(5) . . ?
C9 C10 H10 119.1 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.7 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3384(14) . ?
Cu1 N3 2.104(4) . ?
Cu1 N2 2.108(4) . ?
Cu1 N1 1.986(4) . ?
Cu1 N4 1.980(4) . ?
N3 C23 1.360(6) . ?
N3 C22 1.335(6) . ?
N2 C11 1.368(6) . ?
N2 C10 1.331(6) . ?
N1 C12 1.363(6) . ?
N1 C1 1.316(6) . ?
N4 C24 1.356(6) . ?
N4 C13 1.347(6) . ?
C12 C11 1.413(7) . ?
C12 C4 1.405(7) . ?
C23 C24 1.415(6) . ?
C23 C19 1.414(6) . ?
C11 C7 1.408(7) . ?
C24 C16 1.415(7) . ?
C7 C6 1.418(8) . ?
C7 C8 1.406(8) . ?
C19 C20 1.420(8) . ?
C19 C18 1.407(8) . ?
C4 C3 1.401(8) . ?
C4 C5 1.431(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.400(8) . ?
C16 C17 1.446(8) . ?
C16 C15 1.392(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.345(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.338(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.421(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.361(8) . ?
C21 H21 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.412(8) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.323(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.350(9) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
